Fenamiphos_CONF64_gas

Title:	Fenamiphos_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383676
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF64_gas
S	-4.645946	-1.075100	0.161633
P	1.960165	1.119872	0.313358
O	0.746675	1.171073	-0.764532
O	3.129354	1.361983	-0.752446
O	1.897090	2.070106	1.437968
N	2.030607	-0.448376	0.806053
C	2.052137	-1.633072	-0.041681
C	0.922806	-2.582920	0.339008
C	3.411631	-2.319930	0.013097
C	-0.502592	0.688865	-0.470994
C	-2.441891	-0.501814	-1.293073
C	-1.175222	0.026470	-1.488091
C	4.257187	2.169126	-0.403573
C	-1.103797	0.842524	0.766516
C	-3.042609	-0.367788	-0.031364
C	-2.366793	0.307133	0.976786
C	-3.150736	-1.204342	-2.411248
C	5.182102	1.498281	0.590018
C	-5.032212	-0.764459	1.890270
H	1.882402	-1.298170	-1.068242
H	2.038432	-0.601087	1.802229
H	0.912047	-3.455172	-0.315531
H	1.046625	-2.945941	1.362566
H	-0.047502	-2.092125	0.268248
H	3.440572	-3.187115	-0.647909
H	3.632886	-2.668801	1.024352
H	4.203914	-1.635740	-0.289054
H	-0.695795	-0.076329	-2.454071
H	4.775352	2.352259	-1.344820
H	3.919831	3.132485	-0.015812
H	-0.611485	1.384657	1.562854
H	-2.815122	0.437587	1.951480
H	-4.092305	-0.709277	-2.658845
H	-2.540925	-1.225288	-3.312788
H	-3.393706	-2.235923	-2.147171
H	4.705132	1.377702	1.562256
H	5.507473	0.519872	0.236203
H	6.070468	2.114081	0.734443
H	-6.008376	-1.213499	2.063830
H	-5.102417	0.299434	2.111790
H	-4.314596	-1.236736	2.559725

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.763017
S1	C19	1.798301
P2	O5	1.473659
P2	O4	1.600487
P2	N6	1.645330
P2	O3	1.623892
O3	C10	1.370896
O4	C13	1.430105
N6	H21	1.007843
N6	C7	1.456922
C7	C8	1.523983
C7	C9	1.524139
C7	H20	1.093068
C8	H22	1.090578
C8	H23	1.093063
C8	H24	1.089672
C9	H27	1.089552
C9	H25	1.090769
C9	H26	1.092383
C10	C14	1.384373
C10	C12	1.387690
C11	C15	1.403829
C11	C17	1.498774
C11	C12	1.386206
C12	H28	1.083298
C13	H29	1.089944
C13	H30	1.091892
C13	C18	1.514174
C14	C16	1.387810
C14	H31	1.081866
C15	C16	1.388745
C16	H32	1.080762
C17	H34	1.088615
C17	H33	1.092221
C17	H35	1.092214
C18	H37	1.090108
C18	H38	1.090533
C18	H36	1.089627
C19	H41	1.089123
C19	H39	1.088419
C19	H40	1.088976

Total SCF energy

	Value	Units
Total Energy	-1528.83002672	Eh
Nuclear Repulsion	1846.35400228	Eh
Electronic Energy	-3375.18402900	Eh
One Electron Energy	-5768.03741793	Eh
Two Electron Energy	2392.85338893	Eh
Potential Energy	-3052.57745845	Eh
Kinetic Energy	1523.74743173	Eh
Virial Ratio	2.00333559
Dispersion correction	-0.020592056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.61478	-9.31845	0.29633
y	-13.61114	12.46974	-1.14139
z	1.92452	-1.80935	0.11517
μ [Debye]			3.01163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83002672	Eh
Final Single Point Energy	-1528.85061877
Nuclear Repulsion	1846.35400228	Eh
Dispersion correction	-0.020592056	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License